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This commit is contained in:
Steve Plimpton
2023-01-31 08:04:25 -07:00
parent be22256765
commit dc5980ab7e
1 changed files with 2 additions and 2 deletions
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examples/QUANTUM/PySCF/pyscf_mdi.py
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@ -71,7 +71,7 @@ xcstr = "wb97x"
basis = "6-31+G**"
# --------------------------------------------
# persistent data
# global data
# --------------------------------------------
world = 0
@ -114,7 +114,7 @@ qm_charges = None
mm_forces = None
# PySCF internal data
# PySCF internal data to persist state from one step to next
dm_previous_exists = 0
dm_previous = None